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- W2321867105 abstract "Ab initio total energies and electronic band-structure calculations have been performed for the compound ${mathrm{Ni}}_{3}$V with the L${1}_{2}$ and D${0}_{22}$ structure type. Using a ``frozen potential'' method, we show that the relative structural stability can be analyzed in terms of the density of states which indicates that the D${0}_{22}$ structure tends to exist when the concentration of valence electrons per atom exceeds 8.65. We find an important discrepancy between the total energy differences of the L${1}_{2}$ and D${0}_{22}$ structures as determined by T=0 first-principles calculations and those deduced from diffuse neutron-scattering measurements at T=1374 K. Including thermal excitations and spin-polarization effects reduce the discrepancy by only 20%. textcopyright{} 1996 The American Physical Society." @default.
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- W2321867105 date "1996-03-01" @default.
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- W2321867105 title "Abinitioanalysis of structural stability in the compoundNi3V" @default.
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- W2321867105 doi "https://doi.org/10.1103/physrevb.53.6203" @default.
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